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CAS 981-15-7 ailanthone molecular structure lightbox
CAS RN: 981-15-7

ailanthone

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251122 10mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS981-15-7
  • Purity/Analytical Methods: >99.0%
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981-15-7 / (1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

Standard CAS: 981-15-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
981-15-7
Multi CAS
Yes
Molecular Formula
C20H24O7
Molecular Weight
376.400000
Exact Mass
376.152203
InChI
InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1
InChIKey
WBBVXGHSWZIJST-RLQYZCPESA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
90.94
TPSA
113.29

LogP / Solubility

WLOGP
0.09
MLOGP
0.1
XLogP3
-1.1
Consensus LogP
-0.3
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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